4-Amino-3-iodobenzoic acid

C₇H₆INO₂CAS 2122-63-6263.03 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₆INO₂
Molar mass: 263.03 g/mol
Exact mass: 262.9443 Da
Melting point: 201–202 °C
logP: 1.57Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2122-63-6

SMILES

Nc1ccc(C(=O)O)cc1I

InChIKey

FPLDDZRJTOXFCB-UHFFFAOYSA-N

InChI

InChI=1S/C7H6INO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzoic acid, 4-amino-3-iodo-
3-Iodo-4-aminobenzoic acid
NSC 85381

Work with 4-Amino-3-iodobenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Diaminobenzoic acid619-05-668 % similar 4-Amino-3-methylbenzoic acid2486-70-665 % similar 4-Amino-3-hydroxybenzoic acid2374-03-062 % similar 3-Iodo-4-methylbenzoic acid82998-57-062 % similar 2-Aminoterephthalic acid10312-55-761 % similar 4-Amino-3,5-diiodobenzoic acid2122-61-461 % similar 2,2'-Diamino-[1,1'-biphenyl]-4,4'-dicarboxylic acid41738-56-161 % similar 4-Amino-3-mercaptobenzoic acid14543-45-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Iodo-2-methoxynicotinaldehyde158669-26-2 3-Iodoisonicotinic acid methyl ester188677-49-8 2-Amino-4-iodo-benzoic acid20776-54-9 2-Amino-3-iodobenzoic acid20776-55-0 4-Iodo-2-nitrotoluene41252-97-5 1-Iodo-2-methyl-4-nitrobenzene5326-38-5 4-Iodo-3-nitrotoluene5326-39-6 2-Amino-5-iodobenzoic acid5326-47-6

Elsewhere

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